2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid

C13H14BrFO2S — CID 65441515

IUPAC2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H14BrFO2S/c14-10-5-9(1-2-11(10)15)7-18-8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6-8H2,(H,16,17)
InChIKeyISPFLYICHLRNBU-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.08
Rot. Bonds6

About 2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441515) has the molecular formula C13H14BrFO2S and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441515
Molecular FormulaC13H14BrFO2S
Molecular Weight333.22 g/mol
Exact Mass331.99
IUPAC Name2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H14BrFO2S/c14-10-5-9(1-2-11(10)15)7-18-8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6-8H2,(H,16,17)
InChIKeyISPFLYICHLRNBU-UHFFFAOYSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442319
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442084
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505
2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114847713
methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000207
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol
CID 43502496
methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000181
[1-[(3-bromo-4-fluorophenyl)methyl]cyclopropyl]methanol
CID 66024777
4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene
CID 63458736
2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443494
2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443079
2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 104796024

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 65441515) is 2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is ISPFLYICHLRNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2S/c14-10-5-9(1-2-11(10)15)7-18-8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6-8H2,(H,16,17).
What are the key properties of 2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 333.22 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).